I'd suggest starting with ORCA, it's free, has a wide documentation and the community is usually very friendly. If you already know enough about the theory behind DFT, ORCA's manual would be enough to learn the basic about how jobs are carried using it.

Forum:

Manual:

I would suggest quantum espresso. There is a lot of information online.

Regards

Another free software, I would say GAMESS and for doubts, you can use it's google group where you can expect immediate response. There are visualization softwares like gabedit, molden to view the input and output results.

Hello Smruti,

if you have the chance to visit s lecture/online tutorial, take that for the basics of DFT. Otherwise you'll be stuck with a lot of questions very soon.

From your profile I'll assume you'll go with materials, so a periodic code will be necessary. There is a nice overview on Wikipedia: https://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software

As Sinhue outlined, Quantum Espresso is a big player and you can create your own pseudopotentials (which might be important for your - let's name it - off chemistry physics ;-) ). The most widely used code is most likely VASP, which comes with it's own pseupotential library. You have to take what is there. And it will cost you a license fee. But it's very fast. And user friendly. And I'm using it, too. :-)

Hth, Alex

Quantum espresso is based on density-functional theory and plane waves and you can use this file for basic Installation.

The best way in my opinion is to start by the very basics possible. You should review some concepts from classical mechanics, than from statistical than you can try use these in Amsterdam Density Functional software.

This software is very good for beginners. ADF helped me a lot.

Thanks

Florian

Hi, for beginner, quantum espresso is an excellent, open source software for calculating periodic system, as others recommended. cp2k is multi-functional, I think what attracts me most of cp2k is grand ensemble Monte Carlo, which would be of help especially when you have few idea about structures, for instance, NP oxide.

However, before you get down to use software, I think you should read some fundamental books about theory in periodic system, for example, solid physics. I don't know what you want to calculate but at least you should be familiar with APW, OPW, PP method, and phonon. If you want to calculate excitation, basic knowledge of time-dependent DFT is required. Last but not least, Kohn-Sham equation is the most important in DFT. (whenever KS is mentioned, variational theorem must be mentioned)

:) Enjoy.

Hi, I would highly recommend a Youtube channel that describes the general concept behind DFT and whatever you need to know for DFT calculations.

The link is:

https://bit.ly/2UtvbHE

Hi Smruti,

I think SIESTA is great for beginners, because it doesn't need high RAM, so you can run simulations on your laptop, even for a system with tens of atoms!

Also, there is a "Siesta Mailing List" that you can use to contact SIESTA users for help and they will answer your questions.

(It is free and easy to install)

there are so many books (andrew leach, molecular modelling)for concepts and softwares with their tutorials, like, orca, gaussian, turbomole, etc; find the one that suits you.

Yes, I too had faced the same problem three years before when I entered into computational chemistry. I will tell how I managed to learned the basics:

1. First I started with reading the book by David Young: A Practical Guide for Applying Techniques to Real World Problems. (best book for those who has less background of mathematics like me, I have read this book around 10-12 times in last three years)

2. After that, I referred another good book/notes by Kieron Burke: The ABC of DFT by (http://dft.uci.edu/doc/g1.pdf). (My senior has given me, and I love reading this)

3. I also used to have two reference books that I selected from our library collections: Andrew Leach (Molecular Modeling) and Quantum Chemistry (Levine)

After reading, you just run the simple calculation and read the manual of the softwares carefully. I am sure, you will love the science and enjoy in doing the interpretations.

Happy Molecular Modeling and DFT

Cheers regards

athar

To get started, I recommend the Quantum Espresso package [1]. Because it is free of charge and easy to work with. Also, there are many examples in the installation package. SIESTA software also has these capabilities [2].

To learn the concept of density functional theory (DFT), I suggest the 2nd edition of solid-state physics written by Giuseppe Grosso [3]: Chapters 4 and 5.

[1] https://www.quantum-espresso.org/

[2] https://departments.icmab.es/leem/siesta/

[3] https://www.elsevier.com/books/solid-state-physics/grosso 978-0-12-385030-0

Dear Smruti Medha Mishra ,

https://www.youtube.com/user/IaNuisha

Check this out... Her videos are really helpful.

I hope that these books are most important for better understanding the density functional theory (DFT).

[1] https://www.amazon.fr/Density-Functional-Theory-Atoms-Molecules-Robert/dp/0195092767

[2] https://www.amazon.fr/Density-Functional-Theory-Practical-Introduction/dp/0470373172

Book Density Functional Theory: An Advanced Course

Book: Density Functional Theory: A Practical Introduction-springer

Hi Smruti Medha Mishra,

Hopefully, you have learned a lot.

You can enroll in this free course: https://compmatphys.epotentia.com/

It'll be helpful for you.